1-(4-hydroxybutan-2-yl)-3-methylpyrrole-2,5-dione

C9H13NO3 — CID 83188112

IUPAC1-(4-hydroxybutan-2-yl)-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(C(C)CCO)C1=O
InChIInChI=1S/C9H13NO3/c1-6-5-8(12)10(9(6)13)7(2)3-4-11/h5,7,11H,3-4H2,1-2H3
InChIKeyZBNAZVHSCPJKFQ-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.07
Rot. Bonds3

About 1-(4-hydroxybutan-2-yl)-3-methylpyrrole-2,5-dione

1-(4-hydroxybutan-2-yl)-3-methylpyrrole-2,5-dione (PubChem CID 83188112) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-(4-hydroxybutan-2-yl)-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-hydroxybutan-2-yl)-3-methylpyrrole-2,5-dione
PubChem CID83188112
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name1-(4-hydroxybutan-2-yl)-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(C(C)CCO)C1=O
InChIInChI=1S/C9H13NO3/c1-6-5-8(12)10(9(6)13)7(2)3-4-11/h5,7,11H,3-4H2,1-2H3
InChIKeyZBNAZVHSCPJKFQ-UHFFFAOYSA-N
XLogP0.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxybutan-2-yl)-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-(4-hydroxybutan-2-yl)-3-methylpyrrole-2,5-dione (CID 83188112) is 1-(4-hydroxybutan-2-yl)-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-hydroxybutan-2-yl)-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-hydroxybutan-2-yl)-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(C(C)CCO)C1=O.
What is the InChIKey of 1-(4-hydroxybutan-2-yl)-3-methylpyrrole-2,5-dione?
The InChIKey is ZBNAZVHSCPJKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6-5-8(12)10(9(6)13)7(2)3-4-11/h5,7,11H,3-4H2,1-2H3.
What are the key properties of 1-(4-hydroxybutan-2-yl)-3-methylpyrrole-2,5-dione?
1-(4-hydroxybutan-2-yl)-3-methylpyrrole-2,5-dione has a molecular weight of 183.21 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutan-2-yl)-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 83188112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).